methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate

C11H5F6NO3S — CID 134648293

IUPACmethyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(C#N)c(OC(F)(F)F)c(SC(F)(F)F)c1
InChIInChI=1S/C11H5F6NO3S/c1-20-9(19)5-2-6(4-18)8(21-10(12,13)14)7(3-5)22-11(15,16)17/h2-3H,1H3
InChIKeyMUMCMOUQEVTGQE-UHFFFAOYSA-N
MW345.22 g/mol
LogP3.86
Rot. Bonds3

About methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate

methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate (PubChem CID 134648293) has the molecular formula C11H5F6NO3S and a molecular weight of 345.22 g/mol. Its IUPAC name is methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate
PubChem CID134648293
Molecular FormulaC11H5F6NO3S
Molecular Weight345.22 g/mol
Exact Mass344.99
IUPAC Namemethyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(C#N)c(OC(F)(F)F)c(SC(F)(F)F)c1
InChIInChI=1S/C11H5F6NO3S/c1-20-9(19)5-2-6(4-18)8(21-10(12,13)14)7(3-5)22-11(15,16)17/h2-3H,1H3
InChIKeyMUMCMOUQEVTGQE-UHFFFAOYSA-N
XLogP3.86
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate
CID 134647699
methyl 3-cyano-5-sulfanyl-4-(trifluoromethoxy)benzoate
CID 134647942
methyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
CID 134647122
methyl 3-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134647597
methyl 2-cyano-3-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)benzoate
CID 134648163
methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate
CID 134647653
methyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate
CID 134649634
methyl 2-cyano-4-hydroxy-5-(trifluoromethylsulfanyl)benzoate
CID 134647729
methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646170
methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate
CID 134647965
methyl 3-cyano-2-methoxy-6-(trifluoromethylsulfanyl)benzoate
CID 134647966
methyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate
CID 134646277

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate (CID 134648293) is methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate is COC(=O)c1cc(C#N)c(OC(F)(F)F)c(SC(F)(F)F)c1.
What is the InChIKey of methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate?
The InChIKey is MUMCMOUQEVTGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6NO3S/c1-20-9(19)5-2-6(4-18)8(21-10(12,13)14)7(3-5)22-11(15,16)17/h2-3H,1H3.
What are the key properties of methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate?
methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate has a molecular weight of 345.22 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134648293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).